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MMsINC code: MMs02052094

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O\1c2c(ccc(O)c2CN2CCC(CC2)C)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C23H25NO4/c1-15-9-11-24(12-10-15)14-19-20(25)8-7-18-22(26)21(28-23(18)19)13-16-3-5-17(27-2)6-4-16/h3-8,13,15,25H,9-12,14H2,1-2H3/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.539 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.37774	SlogP: 4.5153	Reactive groups: 1

Topological Properties
Globularity: 0.188394	Sterimol/B1: 2.3341	Sterimol/B2: 2.47518	Sterimol/B3: 5.89345
Sterimol/B4: 10.8948	Sterimol/L: 13.8837

Surface and Volume Properties
Accessible surface: 635.576	Positive charged surface: 441.696	Negative charged surface: 193.88	Volume: 371.5
Hydrophobic surface: 509.402	Hydrophilic surface: 126.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02052095
IFLAB-ZINC04464939